1-O-methyl 2-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxan-2-yl]methyl] (1R,2R,3R,4R)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate
PubChem CID: 156015755
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| Compound Synonyms | CHEMBL4640064 |
|---|---|
| Topological Polar Surface Area | 318.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | 1-O-methyl 2-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxan-2-yl]methyl] (1R,2R,3R,4R)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C46H46O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MUIFBYYGBOPUBJ-GSSYMGFQSA-N |
| Fcsp3 | 0.3695652173913043 |
| Logs | -4.934 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.947 |
| Compound Name | 1-O-methyl 2-O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxan-2-yl]methyl] (1R,2R,3R,4R)-3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 918.258 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 918.258 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 918.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.355234193939397 |
| Inchi | InChI=1S/C46H46O20/c1-60-43(58)35-32(20-2-8-22(48)9-3-20)33(21-4-10-23(49)11-5-21)36(35)44(59)61-18-31-38(53)40(55)42(57)46(66-31)63-25-14-26(50)34-27(51)16-28(64-29(34)15-25)19-6-12-24(13-7-19)62-45-41(56)39(54)37(52)30(17-47)65-45/h2-16,30-33,35-42,45-50,52-57H,17-18H2,1H3/t30-,31-,32-,33-,35-,36-,37-,38-,39+,40+,41-,42-,45-,46-/m1/s1 |
| Smiles | COC(=O)[C@@H]1[C@@H]([C@H]([C@H]1C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)C7=CC=C(C=C7)O)C8=CC=C(C=C8)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Palhinhaea Cernua (Plant) Rel Props:Source_db:cmaup_ingredients